#------------------------------------------------------------------------------
#$Date: 2016-02-16 14:49:47 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176465 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/37/9013704.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9013704
loop_
_publ_author_name
'De Villiers, J. P. R.'
'Liles, D. C.'
_publ_section_title
;
 The crystal-structure and vacancy distribution in 6C pyrrhotite
 Locality: Mponeng Mine, South Africa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              148
_journal_page_last               152
_journal_paper_doi               10.2138/am.2010.3266
_journal_volume                  95
_journal_year                    2010
_chemical_formula_sum            'Fe2.747 Ni0.253 S3'
_chemical_name_mineral           Pyrrhotite
_space_group_IT_number           9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.302
_cell_angle_gamma                90
_cell_length_a                   6.8973
_cell_length_b                   11.954
_cell_length_c                   17.602
_cell_volume                     1423.147
_exptl_crystal_density_diffrn    4.937
_cod_original_formula_sum        'Fe2.747 Ni.253 S3'
_cod_database_code               9013704
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Fe1 0.02200 0.04100 0.00800 0.00100 0.00100 -0.00200
Fe2 0.02800 0.03700 0.01400 0.00300 0.00500 0.00100
Fe3 0.01900 0.02600 0.01600 -0.01000 0.00100 -0.00500
Fe4 0.02600 0.04300 0.00900 0.01100 0.00100 0.00100
Fe5 0.02900 0.02200 0.01400 0.00200 0.00500 -0.00300
Fe6 0.02800 0.03000 0.01200 0.01200 0.00000 0.00700
Ni1 0.02800 0.03000 0.01200 0.01200 0.00000 0.00700
Fe7 0.03900 0.02800 0.02900 0.01100 0.00600 -0.00200
Ni2 0.03900 0.02800 0.02900 0.01100 0.00600 -0.00200
Fe8 0.07000 0.01100 0.01900 0.00600 0.00100 -0.00100
Ni3 0.07000 0.01100 0.01900 0.00600 0.00100 -0.00100
Fe9 0.02600 0.01900 0.02000 -0.00200 0.01100 0.00400
Fe10 0.03600 0.02400 0.01700 -0.01000 0.00100 -0.00200
Fe11 0.02600 0.01700 0.00600 0.00000 -0.00100 0.00000
Ni4 0.02600 0.01700 0.00600 0.00000 -0.00100 0.00000
Fe12 0.03200 0.02100 0.01100 -0.00800 0.00800 -0.00500
S1 0.00700 0.00700 0.03200 -0.00200 0.00500 -0.00400
S2 0.00900 0.00900 0.02200 -0.00200 0.00400 -0.00100
S3 0.00800 0.01200 0.01500 0.00600 -0.00100 -0.00100
S4 0.01100 0.01000 0.00900 0.00100 0.00000 0.00000
S5 0.01400 0.00800 0.01300 0.00400 -0.00200 -0.00100
S6 0.00900 0.00800 0.01900 0.00000 0.00100 -0.00300
S7 0.00700 0.01200 0.01300 -0.00200 -0.00500 0.00200
S8 0.01200 0.01400 0.01100 0.00000 -0.00100 0.00300
S9 0.00700 0.01000 0.01600 -0.00300 0.00100 0.00200
S10 0.01100 0.00900 0.02100 0.00000 0.00400 0.00000
S11 0.00800 0.00900 0.02400 0.00300 0.00000 0.00300
S12 0.01300 0.00700 0.00800 -0.00100 0.00300 0.00300
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Fe1 0.12260 0.13150 0.00150 1.00000 0.02400
Fe2 0.22640 0.13140 0.16920 1.00000 0.02600
Fe3 0.28130 0.11250 0.33450 1.00000 0.02100
Fe4 0.39250 0.12990 0.50200 1.00000 0.02600
Fe5 0.47150 0.12650 0.67070 1.00000 0.02200
Fe6 0.53540 0.12420 0.83900 0.89200 0.02400
Ni1 0.53540 0.12420 0.83900 0.10800 0.02400
Fe7 0.64020 0.12110 0.00780 0.66700 0.03200
Ni2 0.64020 0.12110 0.00780 0.33300 0.03200
Fe8 0.69830 0.12930 0.16320 0.55500 0.01300
Ni3 0.69830 0.12930 0.16320 0.44500 0.01300
Fe9 0.81250 0.12110 0.33010 1.00000 0.02100
Fe10 0.86830 0.12570 0.50050 1.00000 0.02600
Fe11 0.95570 0.13480 0.66790 0.87500 0.01700
Ni4 0.95570 0.13480 0.66790 0.12500 0.01700
Fe12 0.06040 0.11280 0.83360 1.00000 0.02100
S1 0.34090 0.04160 0.92400 1.00000 0.01500
S2 0.50600 0.04080 0.25280 1.00000 0.01300
S3 0.67230 0.04360 0.58660 1.00000 0.01200
S4 0.83800 0.04160 0.91800 1.00000 0.01000
S5 0.00400 0.04090 0.24490 1.00000 0.01200
S6 0.17100 0.04190 0.58560 1.00000 0.01200
S7 0.41800 0.20890 0.08240 1.00000 0.01200
S8 0.58600 0.20770 0.41180 1.00000 0.01300
S9 0.75800 0.20860 0.75710 1.00000 0.01100
S10 0.92340 0.20900 0.08740 1.00000 0.01400
S11 0.08990 0.20890 0.42090 1.00000 0.01400
S12 0.25740 0.20770 0.75230 1.00000 0.00900